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CHEMBLOCK-ZINC00080798

 MMsINC code: MMs00494659
Type: Neutral
Formula: C17H19N5S
SMILES:   s1cccc1C1Nc2n(ncn2)C(C1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H19N5S/c1-21(2)13-7-5-12(6-8-13)15-10-14(16-4-3-9-23-16)20-17-18-11-19-22(15)17/h3-9,11,14-15H,10H2,1-2H3,(H,18,19,20)/t14-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.44 g/mol  logS: -3.89608  SlogP: 3.7429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112672  Sterimol/B1: 2.98261  Sterimol/B2: 3.87784  Sterimol/B3: 4.40649
  Sterimol/B4: 6.71615  Sterimol/L: 15.1375 
 
 Surface and Volume Properties
  Accessible surface: 553.533  Positive charged surface: 385.504  Negative charged surface: 168.028  Volume: 310
  Hydrophobic surface: 457.22  Hydrophilic surface: 96.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.